REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3c9d_1_B DATA FIRST_RESID 11 DATA SEQUENCE HAKAFLGLAK CEEEVDAIER EVELYRLNKM KPVYEKRDAY IDEIAEFWKI DATA SEQUENCE VLSQHVSFAN YIRASDFKYI DTIDKIKVEW LALESEMYDT RDFSITFHFH DATA SEQUENCE GIEGDFKEQQ VTKVFQIKKX XXXXXDGILT SEPVPIEWPQ SYDSINPDLI DATA SEQUENCE KDKRSPEGKK KYRQGMKTIF GWFRWTGLKP GKEFPHGDSL ASLFSEEIYP DATA SEQUENCE FCVKYYAEAQ R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 174.937 175.328 -0.651 0.000 0.993 11 H CA 0.000 55.717 56.048 -0.551 0.000 1.023 11 H CB 0.000 29.571 29.762 -0.318 0.000 1.292 12 A N 2.539 124.862 122.820 -0.827 0.000 1.877 12 A HA -0.103 4.214 4.320 -0.004 0.000 0.216 12 A C 2.400 179.873 177.584 -0.184 0.000 1.186 12 A CA 2.017 53.849 52.037 -0.341 0.000 0.620 12 A CB -0.603 18.174 19.000 -0.372 0.000 0.822 12 A HN 0.383 nan 8.150 nan 0.000 0.443 13 K N -0.513 119.753 120.400 -0.223 0.000 2.044 13 K HA -0.170 4.148 4.320 -0.004 0.000 0.210 13 K C 2.344 178.875 176.600 -0.116 0.000 1.049 13 K CA 1.320 57.529 56.287 -0.130 0.000 0.927 13 K CB -0.364 32.064 32.500 -0.120 0.000 0.713 13 K HN 0.459 nan 8.250 nan 0.000 0.443 14 A N 0.900 123.592 122.820 -0.214 0.000 1.902 14 A HA -0.162 4.155 4.320 -0.004 0.000 0.217 14 A C 1.924 179.469 177.584 -0.065 0.000 1.181 14 A CA 1.433 53.355 52.037 -0.192 0.000 0.623 14 A CB -0.674 18.136 19.000 -0.317 0.000 0.818 14 A HN 0.188 nan 8.150 nan 0.000 0.443 15 F N 0.011 119.972 119.950 0.018 0.000 2.146 15 F HA -0.056 4.468 4.527 -0.006 0.000 0.298 15 F C 2.129 177.939 175.800 0.017 0.000 1.096 15 F CA 0.587 58.604 58.000 0.028 0.000 1.275 15 F CB -0.998 38.031 39.000 0.048 0.000 1.008 15 F HN 0.086 nan 8.300 nan 0.000 0.480 16 L N -0.515 120.812 121.223 0.174 0.000 2.046 16 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 16 L C 2.769 179.681 176.870 0.071 0.000 1.077 16 L CA 1.439 56.338 54.840 0.098 0.000 0.747 16 L CB -1.419 40.671 42.059 0.052 0.000 0.896 16 L HN 0.255 nan 8.230 nan 0.000 0.432 17 G N 0.093 108.923 108.800 0.051 0.000 2.440 17 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.218 17 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.218 17 G C 1.615 176.548 174.900 0.056 0.000 1.154 17 G CA 0.560 45.683 45.100 0.038 0.000 0.767 17 G HN 0.239 nan 8.290 nan 0.000 0.552 18 L N 0.520 121.795 121.223 0.086 0.000 2.141 18 L HA 0.001 4.338 4.340 -0.004 0.000 0.209 18 L C 3.360 180.278 176.870 0.082 0.000 1.094 18 L CA 0.800 55.697 54.840 0.095 0.000 0.763 18 L CB -0.342 41.805 42.059 0.146 0.000 0.908 18 L HN 0.318 nan 8.230 nan 0.000 0.437 19 A N 0.253 123.125 122.820 0.085 0.000 1.930 19 A HA -0.187 4.130 4.320 -0.004 0.000 0.217 19 A C 2.322 179.936 177.584 0.050 0.000 1.175 19 A CA 1.418 53.493 52.037 0.064 0.000 0.627 19 A CB -0.242 18.796 19.000 0.063 0.000 0.815 19 A HN 0.305 nan 8.150 nan 0.000 0.443 20 K N -0.785 119.643 120.400 0.047 0.000 2.057 20 K HA -0.120 4.198 4.320 -0.004 0.000 0.206 20 K C 2.052 178.674 176.600 0.036 0.000 1.050 20 K CA 1.385 57.694 56.287 0.037 0.000 0.935 20 K CB -0.450 32.069 32.500 0.032 0.000 0.715 20 K HN 0.544 nan 8.250 nan 0.000 0.439 21 C N 1.273 120.597 119.300 0.040 0.000 2.429 21 C HA -0.086 4.371 4.460 -0.004 0.000 0.277 21 C C 2.612 177.626 174.990 0.039 0.000 1.262 21 C CA 0.578 59.619 59.018 0.038 0.000 1.733 21 C CB -0.614 27.150 27.740 0.040 0.000 2.010 21 C HN 0.551 nan 8.230 nan 0.000 0.483 22 E N 0.906 121.132 120.200 0.044 0.000 2.085 22 E HA -0.236 4.112 4.350 -0.004 0.000 0.194 22 E C 1.924 178.548 176.600 0.040 0.000 0.994 22 E CA 1.329 57.755 56.400 0.043 0.000 0.801 22 E CB -0.127 29.599 29.700 0.044 0.000 0.743 22 E HN 0.670 nan 8.360 nan 0.000 0.453 23 E N 0.047 120.271 120.200 0.039 0.000 2.152 23 E HA -0.191 4.156 4.350 -0.004 0.000 0.192 23 E C 1.990 178.611 176.600 0.035 0.000 0.983 23 E CA 0.933 57.355 56.400 0.037 0.000 0.818 23 E CB 0.014 29.734 29.700 0.034 0.000 0.758 23 E HN 0.220 nan 8.360 nan 0.000 0.467 24 E N 0.498 120.717 120.200 0.033 0.000 2.077 24 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 24 E C 1.962 178.582 176.600 0.033 0.000 0.989 24 E CA 0.937 57.355 56.400 0.031 0.000 0.800 24 E CB 0.088 29.804 29.700 0.028 0.000 0.746 24 E HN -0.000 nan 8.360 nan 0.000 0.452 25 V N 1.451 121.387 119.914 0.036 0.000 2.343 25 V HA -0.258 3.859 4.120 -0.004 0.000 0.247 25 V C 1.717 177.836 176.094 0.042 0.000 1.051 25 V CA 2.096 64.419 62.300 0.038 0.000 1.036 25 V CB -0.575 31.271 31.823 0.039 0.000 0.654 25 V HN 0.324 nan 8.190 nan 0.000 0.451 26 D N 0.537 120.963 120.400 0.043 0.000 2.104 26 D HA -0.163 4.474 4.640 -0.004 0.000 0.194 26 D C 2.241 178.569 176.300 0.048 0.000 0.994 26 D CA 1.774 55.802 54.000 0.048 0.000 0.830 26 D CB -0.367 40.462 40.800 0.048 0.000 0.959 26 D HN 0.451 nan 8.370 nan 0.000 0.452 27 A N 0.698 123.543 122.820 0.042 0.000 1.902 27 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 27 A C 2.416 180.025 177.584 0.041 0.000 1.181 27 A CA 0.988 53.049 52.037 0.040 0.000 0.623 27 A CB -0.732 18.288 19.000 0.033 0.000 0.818 27 A HN 0.199 nan 8.150 nan 0.000 0.443 28 I N -0.520 120.074 120.570 0.040 0.000 2.226 28 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 28 I C 2.491 178.638 176.117 0.051 0.000 1.100 28 I CA 1.573 62.898 61.300 0.042 0.000 1.374 28 I CB -0.436 37.587 38.000 0.039 0.000 1.057 28 I HN 0.419 nan 8.210 nan 0.000 0.413 29 E N 0.389 120.620 120.200 0.050 0.000 2.118 29 E HA -0.275 4.073 4.350 -0.004 0.000 0.195 29 E C 2.270 178.904 176.600 0.058 0.000 0.992 29 E CA 1.035 57.467 56.400 0.053 0.000 0.804 29 E CB -0.131 29.601 29.700 0.053 0.000 0.741 29 E HN 0.366 nan 8.360 nan 0.000 0.458 30 R N 1.205 121.741 120.500 0.060 0.000 2.066 30 R HA -0.169 4.169 4.340 -0.004 0.000 0.232 30 R C 2.274 178.613 176.300 0.066 0.000 1.131 30 R CA 1.594 57.733 56.100 0.065 0.000 0.955 30 R CB -0.080 30.260 30.300 0.067 0.000 0.851 30 R HN 0.111 nan 8.270 nan 0.000 0.432 31 E N -0.016 120.220 120.200 0.060 0.000 2.085 31 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 31 E C 1.879 178.539 176.600 0.099 0.000 0.994 31 E CA 1.655 58.091 56.400 0.060 0.000 0.801 31 E CB 0.116 29.838 29.700 0.036 0.000 0.743 31 E HN 0.257 nan 8.360 nan 0.000 0.453 32 V N 1.030 121.007 119.914 0.105 0.000 2.343 32 V HA -0.229 3.888 4.120 -0.004 0.000 0.247 32 V C 2.395 178.549 176.094 0.099 0.000 1.051 32 V CA 2.146 64.531 62.300 0.142 0.000 1.036 32 V CB -0.532 31.347 31.823 0.095 0.000 0.654 32 V HN 0.256 nan 8.190 nan 0.000 0.451 33 E N 0.340 120.573 120.200 0.055 0.000 2.106 33 E HA -0.146 4.201 4.350 -0.004 0.000 0.192 33 E C 2.032 178.631 176.600 -0.001 0.000 0.984 33 E CA 1.256 57.657 56.400 0.003 0.000 0.806 33 E CB -0.349 29.354 29.700 0.006 0.000 0.750 33 E HN 0.553 nan 8.360 nan 0.000 0.458 34 L N -0.215 121.040 121.223 0.053 0.000 2.083 34 L HA -0.175 4.162 4.340 -0.004 0.000 0.209 34 L C 2.336 179.275 176.870 0.116 0.000 1.083 34 L CA 1.219 56.099 54.840 0.067 0.000 0.752 34 L CB -0.620 41.487 42.059 0.080 0.000 0.899 34 L HN 0.264 nan 8.230 nan 0.000 0.433 35 Y N 1.227 121.514 120.300 -0.021 0.000 2.097 35 Y HA -0.297 4.251 4.550 -0.004 0.000 0.282 35 Y C 2.834 178.706 175.900 -0.047 0.000 1.152 35 Y CA 1.699 59.784 58.100 -0.024 0.000 1.136 35 Y CB -0.628 37.822 38.460 -0.017 0.000 0.975 35 Y HN 0.053 nan 8.280 nan 0.000 0.498 36 R N 0.005 120.464 120.500 -0.068 0.000 2.080 36 R HA -0.192 4.145 4.340 -0.004 0.000 0.236 36 R C 2.453 178.650 176.300 -0.172 0.000 1.137 36 R CA 2.138 58.115 56.100 -0.205 0.000 0.943 36 R CB -0.571 29.619 30.300 -0.184 0.000 0.846 36 R HN 0.453 nan 8.270 nan 0.000 0.431 37 L N 0.729 121.860 121.223 -0.153 0.000 2.093 37 L HA -0.181 4.156 4.340 -0.004 0.000 0.208 37 L C 2.276 179.117 176.870 -0.048 0.000 1.085 37 L CA 1.056 55.780 54.840 -0.193 0.000 0.755 37 L CB -0.534 41.376 42.059 -0.250 0.000 0.904 37 L HN 0.312 nan 8.230 nan 0.000 0.435 38 N N 0.178 118.887 118.700 0.016 0.000 2.142 38 N HA -0.185 4.553 4.740 -0.004 0.000 0.186 38 N C 1.830 177.363 175.510 0.039 0.000 1.023 38 N CA 1.209 54.295 53.050 0.060 0.000 0.852 38 N CB -0.026 38.519 38.487 0.095 0.000 0.998 38 N HN 0.314 nan 8.380 nan 0.000 0.424 39 K N 0.145 120.550 120.400 0.009 0.000 2.148 39 K HA 0.040 4.357 4.320 -0.004 0.000 0.204 39 K C 1.809 178.357 176.600 -0.088 0.000 1.050 39 K CA 0.744 57.010 56.287 -0.034 0.000 0.942 39 K CB 0.097 32.538 32.500 -0.098 0.000 0.724 39 K HN 0.049 nan 8.250 nan 0.000 0.446 40 M N 0.660 120.178 119.600 -0.137 0.000 2.394 40 M HA -0.097 4.381 4.480 -0.004 0.000 0.264 40 M C 1.861 178.097 176.300 -0.105 0.000 1.073 40 M CA 1.199 56.344 55.300 -0.259 0.000 1.111 40 M CB -0.441 31.913 32.600 -0.410 0.000 1.401 40 M HN 0.075 nan 8.290 nan 0.000 0.448 41 K N 0.859 121.299 120.400 0.067 0.000 2.009 41 K HA -0.159 4.158 4.320 -0.004 0.000 0.210 41 K C -0.838 175.855 176.600 0.154 0.000 1.049 41 K CA 1.618 58.023 56.287 0.197 0.000 0.929 41 K CB -0.871 31.726 32.500 0.161 0.000 0.714 41 K HN 0.143 nan 8.250 nan 0.000 0.440 42 P HA -0.103 nan 4.420 nan 0.000 0.218 42 P C 1.491 178.817 177.300 0.043 0.000 1.149 42 P CA 1.019 64.153 63.100 0.056 0.000 0.817 42 P CB 0.016 31.734 31.700 0.030 0.000 0.785 43 V N -0.930 118.980 119.914 -0.007 0.000 2.307 43 V HA -0.232 3.885 4.120 -0.004 0.000 0.245 43 V C 2.553 178.660 176.094 0.022 0.000 1.045 43 V CA 1.635 63.907 62.300 -0.046 0.000 1.024 43 V CB -1.573 30.150 31.823 -0.166 0.000 0.651 43 V HN 0.016 nan 8.190 nan 0.000 0.449 44 Y N 0.664 121.007 120.300 0.070 0.000 2.165 44 Y HA -0.270 4.278 4.550 -0.004 0.000 0.286 44 Y C 2.716 178.674 175.900 0.096 0.000 1.155 44 Y CA 1.690 59.855 58.100 0.109 0.000 1.164 44 Y CB -0.079 38.532 38.460 0.252 0.000 0.978 44 Y HN 0.331 nan 8.280 nan 0.000 0.513 45 E N 0.268 120.612 120.200 0.241 0.000 2.058 45 E HA -0.264 4.083 4.350 -0.004 0.000 0.194 45 E C 2.136 178.761 176.600 0.042 0.000 0.997 45 E CA 1.285 57.760 56.400 0.125 0.000 0.801 45 E CB -0.155 29.597 29.700 0.087 0.000 0.746 45 E HN 0.342 nan 8.360 nan 0.000 0.450 46 K N 1.164 121.580 120.400 0.026 0.000 2.057 46 K HA -0.178 4.139 4.320 -0.004 0.000 0.206 46 K C 2.313 178.898 176.600 -0.025 0.000 1.050 46 K CA 0.980 57.237 56.287 -0.049 0.000 0.935 46 K CB -0.018 32.492 32.500 0.017 0.000 0.715 46 K HN -0.067 nan 8.250 nan 0.000 0.439 47 R N 0.651 121.212 120.500 0.101 0.000 2.083 47 R HA -0.168 4.169 4.340 -0.004 0.000 0.237 47 R C 1.388 177.710 176.300 0.036 0.000 1.137 47 R CA 2.269 58.450 56.100 0.134 0.000 0.951 47 R CB -0.224 30.144 30.300 0.112 0.000 0.851 47 R HN 0.239 nan 8.270 nan 0.000 0.434 48 D N 0.138 120.559 120.400 0.036 0.000 2.178 48 D HA -0.090 4.547 4.640 -0.004 0.000 0.202 48 D C 1.696 177.962 176.300 -0.057 0.000 0.974 48 D CA 1.258 55.265 54.000 0.012 0.000 0.841 48 D CB -0.232 40.639 40.800 0.120 0.000 0.953 48 D HN 0.387 nan 8.370 nan 0.000 0.478 49 A N 0.128 122.880 122.820 -0.113 0.000 1.908 49 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 49 A C 2.034 179.475 177.584 -0.239 0.000 1.181 49 A CA 1.203 53.115 52.037 -0.207 0.000 0.627 49 A CB -1.109 17.702 19.000 -0.316 0.000 0.818 49 A HN 0.312 nan 8.150 nan 0.000 0.445 50 Y N -0.352 119.882 120.300 -0.111 0.000 2.200 50 Y HA -0.129 4.418 4.550 -0.004 0.000 0.290 50 Y C 2.288 178.037 175.900 -0.251 0.000 1.137 50 Y CA 1.127 59.136 58.100 -0.151 0.000 1.163 50 Y CB -0.339 38.034 38.460 -0.145 0.000 0.988 50 Y HN 0.187 nan 8.280 nan 0.000 0.518 51 I N 0.166 120.601 120.570 -0.226 0.000 2.248 51 I HA -0.350 3.818 4.170 -0.004 0.000 0.248 51 I C 1.700 177.625 176.117 -0.321 0.000 1.107 51 I CA 1.372 62.322 61.300 -0.582 0.000 1.373 51 I CB -0.384 37.116 38.000 -0.833 0.000 1.055 51 I HN 0.269 nan 8.210 nan 0.000 0.418 52 D N 0.814 121.129 120.400 -0.141 0.000 2.221 52 D HA -0.191 4.446 4.640 -0.004 0.000 0.204 52 D C 1.871 178.148 176.300 -0.037 0.000 0.982 52 D CA 1.179 55.151 54.000 -0.047 0.000 0.857 52 D CB -0.194 40.584 40.800 -0.037 0.000 0.934 52 D HN 0.512 nan 8.370 nan 0.000 0.475 53 E N -0.312 119.856 120.200 -0.053 0.000 2.482 53 E HA 0.062 4.410 4.350 -0.004 0.000 0.196 53 E C 0.397 176.985 176.600 -0.019 0.000 1.047 53 E CA 0.118 56.507 56.400 -0.018 0.000 0.869 53 E CB 0.482 30.189 29.700 0.011 0.000 0.836 53 E HN 0.294 nan 8.360 nan 0.000 0.520 54 I N 1.034 121.569 120.570 -0.060 0.000 2.328 54 I HA 0.167 4.334 4.170 -0.004 0.000 0.287 54 I C 1.213 177.355 176.117 0.042 0.000 1.012 54 I CA -0.638 60.642 61.300 -0.034 0.000 1.195 54 I CB 1.437 39.355 38.000 -0.138 0.000 1.350 54 I HN -0.031 nan 8.210 nan 0.000 0.464 55 A N 5.944 128.805 122.820 0.068 0.000 1.901 55 A HA -0.255 4.062 4.320 -0.004 0.000 0.227 55 A C 1.419 179.079 177.584 0.128 0.000 1.551 55 A CA 1.978 54.067 52.037 0.088 0.000 0.769 55 A CB -0.434 18.617 19.000 0.085 0.000 0.845 55 A HN 0.799 nan 8.150 nan 0.000 0.481 56 E N -1.875 118.419 120.200 0.157 0.000 2.651 56 E HA 0.293 4.641 4.350 -0.004 0.000 0.213 56 E C 0.561 177.287 176.600 0.210 0.000 1.028 56 E CA -0.428 56.083 56.400 0.184 0.000 1.183 56 E CB 0.049 29.840 29.700 0.151 0.000 1.188 56 E HN 0.559 nan 8.360 nan 0.000 0.444 57 F N 0.544 120.490 119.950 -0.006 0.000 2.032 57 F HA -0.305 4.219 4.527 -0.005 0.000 0.297 57 F C 1.394 177.124 175.800 -0.117 0.000 1.125 57 F CA 2.011 59.885 58.000 -0.210 0.000 1.202 57 F CB -0.087 38.578 39.000 -0.558 0.000 0.958 57 F HN 0.206 nan 8.300 nan 0.000 0.491 58 W N 0.695 122.146 121.300 0.252 0.000 2.388 58 W HA -0.117 4.540 4.660 -0.005 0.000 0.294 58 W C 2.646 179.206 176.519 0.068 0.000 1.212 58 W CA 1.343 58.770 57.345 0.136 0.000 1.271 58 W CB -0.536 29.049 29.460 0.207 0.000 1.126 58 W HN -0.020 nan 8.180 nan 0.000 0.535 59 K N 0.932 121.523 120.400 0.319 0.000 2.063 59 K HA -0.224 4.094 4.320 -0.004 0.000 0.208 59 K C 1.687 178.385 176.600 0.163 0.000 1.048 59 K CA 1.879 58.314 56.287 0.246 0.000 0.928 59 K CB -0.492 32.140 32.500 0.220 0.000 0.713 59 K HN 0.170 nan 8.250 nan 0.000 0.442 60 I N 0.704 121.332 120.570 0.096 0.000 2.202 60 I HA -0.245 3.922 4.170 -0.004 0.000 0.242 60 I C 2.301 178.404 176.117 -0.022 0.000 1.091 60 I CA 0.902 62.219 61.300 0.028 0.000 1.368 60 I CB -0.258 37.762 38.000 0.033 0.000 1.058 60 I HN 0.022 nan 8.210 nan 0.000 0.410 61 V N 1.323 121.174 119.914 -0.105 0.000 2.295 61 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 61 V C 2.410 178.462 176.094 -0.070 0.000 1.049 61 V CA 1.745 63.967 62.300 -0.130 0.000 1.024 61 V CB -0.520 31.137 31.823 -0.276 0.000 0.648 61 V HN 0.367 nan 8.190 nan 0.000 0.447 62 L N -0.322 120.906 121.223 0.008 0.000 2.141 62 L HA -0.099 4.238 4.340 -0.004 0.000 0.209 62 L C 2.429 179.422 176.870 0.205 0.000 1.094 62 L CA 1.319 56.115 54.840 -0.073 0.000 0.763 62 L CB -0.465 41.521 42.059 -0.122 0.000 0.908 62 L HN 0.266 nan 8.230 nan 0.000 0.437 63 S N -1.056 114.776 115.700 0.220 0.000 2.489 63 S HA -0.139 4.328 4.470 -0.004 0.000 0.228 63 S C 1.800 176.438 174.600 0.064 0.000 0.995 63 S CA 0.561 58.855 58.200 0.155 0.000 0.934 63 S CB 0.096 63.314 63.200 0.030 0.000 0.771 63 S HN 0.334 nan 8.310 nan 0.000 0.522 64 Q N 1.158 120.978 119.800 0.033 0.000 2.250 64 Q HA 0.054 4.391 4.340 -0.004 0.000 0.200 64 Q C 0.729 176.726 176.000 -0.004 0.000 0.941 64 Q CA 0.620 56.432 55.803 0.016 0.000 0.872 64 Q CB -0.176 28.583 28.738 0.034 0.000 0.965 64 Q HN 0.560 nan 8.270 nan 0.000 0.480 65 H N 0.542 119.473 119.070 -0.231 0.000 2.972 65 H HA -0.030 4.524 4.556 -0.004 0.000 0.343 65 H C 1.316 176.622 175.328 -0.037 0.000 1.054 65 H CA 0.683 56.525 56.048 -0.344 0.000 1.412 65 H CB 1.190 30.670 29.762 -0.470 0.000 1.385 65 H HN 0.161 nan 8.280 nan 0.000 0.600 66 V N 2.428 122.093 119.914 -0.414 0.000 2.307 66 V HA -0.188 3.930 4.120 -0.004 0.000 0.245 66 V C 1.881 177.992 176.094 0.028 0.000 1.045 66 V CA 2.035 64.249 62.300 -0.143 0.000 1.024 66 V CB -0.920 30.812 31.823 -0.152 0.000 0.651 66 V HN 0.721 nan 8.190 nan 0.000 0.449 67 S N -1.398 114.392 115.700 0.150 0.000 2.512 67 S HA 0.150 4.617 4.470 -0.004 0.000 0.216 67 S C 1.609 176.466 174.600 0.429 0.000 1.006 67 S CA 0.440 58.798 58.200 0.264 0.000 0.915 67 S CB -0.459 62.896 63.200 0.259 0.000 0.824 67 S HN 0.514 nan 8.310 nan 0.000 0.497 68 F N 3.719 123.898 119.950 0.382 0.000 2.091 68 F HA -0.094 4.431 4.527 -0.005 0.000 0.299 68 F C 2.476 178.404 175.800 0.213 0.000 1.103 68 F CA 1.290 59.353 58.000 0.106 0.000 1.228 68 F CB -0.954 37.968 39.000 -0.131 0.000 0.984 68 F HN 0.301 nan 8.300 nan 0.000 0.477 69 A N 0.263 123.214 122.820 0.219 0.000 1.986 69 A HA -0.307 4.011 4.320 -0.004 0.000 0.220 69 A C 1.966 179.574 177.584 0.040 0.000 1.171 69 A CA 2.207 54.372 52.037 0.213 0.000 0.640 69 A CB -1.377 17.783 19.000 0.268 0.000 0.811 69 A HN 0.699 nan 8.150 nan 0.000 0.451 70 N N -2.074 116.631 118.700 0.008 0.000 2.364 70 N HA -0.141 4.596 4.740 -0.004 0.000 0.183 70 N C 1.156 176.523 175.510 -0.238 0.000 1.022 70 N CA 1.276 54.249 53.050 -0.128 0.000 0.883 70 N CB -0.253 38.106 38.487 -0.214 0.000 0.965 70 N HN 0.703 nan 8.380 nan 0.000 0.438 71 Y N 0.781 120.940 120.300 -0.236 0.000 2.490 71 Y HA 0.202 4.749 4.550 -0.005 0.000 0.285 71 Y C 1.013 176.807 175.900 -0.177 0.000 1.117 71 Y CA -0.032 57.935 58.100 -0.221 0.000 1.262 71 Y CB 0.289 38.613 38.460 -0.228 0.000 1.043 71 Y HN 0.034 nan 8.280 nan 0.000 0.553 72 I N -2.557 117.961 120.570 -0.086 0.000 2.846 72 I HA 0.473 4.641 4.170 -0.004 0.000 0.307 72 I C -0.072 176.028 176.117 -0.029 0.000 1.053 72 I CA -1.581 59.679 61.300 -0.068 0.000 1.050 72 I CB 1.754 39.575 38.000 -0.299 0.000 1.239 72 I HN -0.297 nan 8.210 nan 0.000 0.439 73 R N 2.568 123.082 120.500 0.024 0.000 2.585 73 R HA 0.171 4.508 4.340 -0.004 0.000 0.275 73 R C 1.161 177.529 176.300 0.113 0.000 1.018 73 R CA 0.861 56.998 56.100 0.062 0.000 1.072 73 R CB 1.119 31.471 30.300 0.086 0.000 0.953 73 R HN 0.969 nan 8.270 nan 0.000 0.419 74 A N 3.188 126.089 122.820 0.134 0.000 1.892 74 A HA -0.232 4.085 4.320 -0.004 0.000 0.218 74 A C 2.036 179.764 177.584 0.240 0.000 1.188 74 A CA 2.174 54.332 52.037 0.202 0.000 0.631 74 A CB -0.652 18.420 19.000 0.121 0.000 0.822 74 A HN 0.898 nan 8.150 nan 0.000 0.447 75 S N 0.705 116.529 115.700 0.206 0.000 2.387 75 S HA -0.207 4.260 4.470 -0.004 0.000 0.230 75 S C 1.359 176.146 174.600 0.311 0.000 1.035 75 S CA 1.441 59.798 58.200 0.261 0.000 1.014 75 S CB -0.617 62.787 63.200 0.341 0.000 0.836 75 S HN 0.617 nan 8.310 nan 0.000 0.466 76 D N 0.929 121.518 120.400 0.314 0.000 2.221 76 D HA -0.045 4.592 4.640 -0.004 0.000 0.204 76 D C 1.303 177.646 176.300 0.072 0.000 0.982 76 D CA 0.685 54.834 54.000 0.247 0.000 0.857 76 D CB -0.451 40.342 40.800 -0.010 0.000 0.934 76 D HN 0.386 nan 8.370 nan 0.000 0.475 77 F N 1.304 121.297 119.950 0.072 0.000 2.333 77 F HA -0.109 4.415 4.527 -0.005 0.000 0.300 77 F C 2.163 177.949 175.800 -0.023 0.000 1.083 77 F CA 0.804 58.837 58.000 0.056 0.000 1.395 77 F CB 0.062 39.097 39.000 0.059 0.000 1.056 77 F HN -0.157 nan 8.300 nan 0.000 0.529 78 K N -0.575 119.805 120.400 -0.033 0.000 2.147 78 K HA -0.181 4.136 4.320 -0.004 0.000 0.205 78 K C 1.762 178.141 176.600 -0.369 0.000 1.049 78 K CA 1.553 57.666 56.287 -0.290 0.000 0.936 78 K CB -0.699 31.446 32.500 -0.592 0.000 0.722 78 K HN 0.347 nan 8.250 nan 0.000 0.446 79 Y N 0.256 120.548 120.300 -0.013 0.000 2.389 79 Y HA 0.130 4.677 4.550 -0.005 0.000 0.292 79 Y C 2.206 178.181 175.900 0.124 0.000 1.117 79 Y CA 0.051 58.075 58.100 -0.126 0.000 1.195 79 Y CB -0.489 37.634 38.460 -0.562 0.000 1.076 79 Y HN -0.126 nan 8.280 nan 0.000 0.548 80 I N 0.329 121.020 120.570 0.201 0.000 2.361 80 I HA -0.272 3.896 4.170 -0.004 0.000 0.251 80 I C 1.273 177.573 176.117 0.305 0.000 1.133 80 I CA 1.377 62.824 61.300 0.245 0.000 1.413 80 I CB -0.276 37.756 38.000 0.053 0.000 1.073 80 I HN 0.149 nan 8.210 nan 0.000 0.424 81 D N 0.224 120.796 120.400 0.287 0.000 2.351 81 D HA -0.129 4.509 4.640 -0.004 0.000 0.216 81 D C 2.094 178.562 176.300 0.279 0.000 0.968 81 D CA 1.540 55.705 54.000 0.275 0.000 0.899 81 D CB -0.147 40.782 40.800 0.215 0.000 0.907 81 D HN 0.414 nan 8.370 nan 0.000 0.514 82 T N -2.315 112.450 114.554 0.351 0.000 3.086 82 T HA 0.166 4.513 4.350 -0.004 0.000 0.250 82 T C 0.972 175.911 174.700 0.398 0.000 1.074 82 T CA -0.347 61.995 62.100 0.403 0.000 0.988 82 T CB -0.172 69.012 68.868 0.526 0.000 0.988 82 T HN -0.023 nan 8.240 nan 0.000 0.530 83 I N 3.947 124.713 120.570 0.326 0.000 2.581 83 I HA 0.113 4.281 4.170 -0.004 0.000 0.285 83 I C 0.725 177.002 176.117 0.267 0.000 1.129 83 I CA -0.126 61.257 61.300 0.139 0.000 1.397 83 I CB 0.649 38.680 38.000 0.051 0.000 1.399 83 I HN 0.327 nan 8.210 nan 0.000 0.537 84 D N 5.199 125.762 120.400 0.271 0.000 2.469 84 D HA 0.105 4.742 4.640 -0.004 0.000 0.213 84 D C 0.180 176.707 176.300 0.379 0.000 1.135 84 D CA -0.204 54.022 54.000 0.376 0.000 0.834 84 D CB 0.444 41.453 40.800 0.349 0.000 1.009 84 D HN 0.376 nan 8.370 nan 0.000 0.507 85 K N 0.464 120.947 120.400 0.138 0.000 2.561 85 K HA 0.474 4.792 4.320 -0.004 0.000 0.254 85 K C -1.931 174.377 176.600 -0.488 0.000 0.942 85 K CA -0.595 55.670 56.287 -0.036 0.000 0.818 85 K CB 1.676 34.198 32.500 0.037 0.000 1.306 85 K HN -0.065 nan 8.250 nan 0.000 0.435 86 I N 3.405 123.458 120.570 -0.863 0.000 2.466 86 I HA 0.332 4.499 4.170 -0.004 0.000 0.289 86 I C -1.014 174.805 176.117 -0.497 0.000 1.026 86 I CA -0.926 59.787 61.300 -0.978 0.000 1.078 86 I CB 2.046 39.121 38.000 -1.542 0.000 1.249 86 I HN 0.406 nan 8.210 nan 0.000 0.429 87 K N 5.947 126.024 120.400 -0.539 0.000 2.463 87 K HA 0.577 4.894 4.320 -0.004 0.000 0.255 87 K C -1.632 174.493 176.600 -0.791 0.000 0.942 87 K CA -0.429 55.569 56.287 -0.482 0.000 0.814 87 K CB 1.678 34.020 32.500 -0.263 0.000 1.122 87 K HN 0.338 nan 8.250 nan 0.000 0.425 88 V N 4.090 123.179 119.914 -1.377 0.000 2.472 88 V HA 0.457 4.574 4.120 -0.004 0.000 0.290 88 V C -0.469 175.017 176.094 -1.013 0.000 1.037 88 V CA -0.582 60.945 62.300 -1.289 0.000 0.908 88 V CB 1.541 32.304 31.823 -1.765 0.000 0.985 88 V HN 0.794 nan 8.190 nan 0.000 0.454 89 E N 3.764 123.541 120.200 -0.705 0.000 2.224 89 E HA 0.316 4.663 4.350 -0.004 0.000 0.265 89 E C -1.332 175.061 176.600 -0.345 0.000 0.878 89 E CA -0.493 55.679 56.400 -0.380 0.000 0.759 89 E CB 1.787 31.371 29.700 -0.193 0.000 1.164 89 E HN 0.604 nan 8.360 nan 0.000 0.414 90 W N 5.309 126.594 121.300 -0.026 0.000 2.358 90 W HA 0.148 4.805 4.660 -0.004 0.000 0.307 90 W C 0.910 177.402 176.519 -0.045 0.000 1.203 90 W CA -0.410 56.943 57.345 0.013 0.000 1.279 90 W CB 0.612 30.097 29.460 0.041 0.000 1.264 90 W HN 0.633 nan 8.180 nan 0.000 0.474 91 L N 3.470 124.687 121.223 -0.011 0.000 2.191 91 L HA -0.203 4.134 4.340 -0.004 0.000 0.212 91 L C 2.434 179.246 176.870 -0.096 0.000 1.103 91 L CA 1.198 55.845 54.840 -0.322 0.000 0.769 91 L CB -0.849 40.597 42.059 -1.022 0.000 0.908 91 L HN 0.501 nan 8.230 nan 0.000 0.438 92 A N 0.195 123.095 122.820 0.133 0.000 2.125 92 A HA -0.100 4.217 4.320 -0.004 0.000 0.219 92 A C 2.217 179.916 177.584 0.190 0.000 1.156 92 A CA 1.064 53.244 52.037 0.239 0.000 0.671 92 A CB -0.514 18.627 19.000 0.233 0.000 0.794 92 A HN 0.409 nan 8.150 nan 0.000 0.459 93 L N -0.375 120.950 121.223 0.169 0.000 2.291 93 L HA -0.148 4.189 4.340 -0.004 0.000 0.214 93 L C 2.613 179.556 176.870 0.122 0.000 1.120 93 L CA 1.495 56.420 54.840 0.142 0.000 0.799 93 L CB -0.453 41.699 42.059 0.155 0.000 0.925 93 L HN 0.735 nan 8.230 nan 0.000 0.446 94 E N -0.940 119.335 120.200 0.125 0.000 2.127 94 E HA -0.019 4.329 4.350 -0.004 0.000 0.191 94 E C 0.893 177.595 176.600 0.171 0.000 0.964 94 E CA 0.294 56.767 56.400 0.122 0.000 0.832 94 E CB 0.332 30.086 29.700 0.090 0.000 0.790 94 E HN 0.134 nan 8.360 nan 0.000 0.465 95 S N -0.320 115.543 115.700 0.271 0.000 2.548 95 S HA 0.126 4.594 4.470 -0.004 0.000 0.276 95 S C 0.273 175.011 174.600 0.230 0.000 1.129 95 S CA -0.730 57.616 58.200 0.244 0.000 0.931 95 S CB 1.768 65.110 63.200 0.237 0.000 1.068 95 S HN 0.186 nan 8.310 nan 0.000 0.480 96 E N 3.019 123.293 120.200 0.124 0.000 2.267 96 E HA -0.144 4.204 4.350 -0.004 0.000 0.197 96 E C 1.088 177.730 176.600 0.069 0.000 0.998 96 E CA 1.181 57.638 56.400 0.096 0.000 0.830 96 E CB -0.178 29.557 29.700 0.058 0.000 0.751 96 E HN 0.642 nan 8.360 nan 0.000 0.491 97 M N -0.473 119.126 119.600 -0.001 0.000 2.476 97 M HA -0.065 4.412 4.480 -0.004 0.000 0.262 97 M C 0.206 176.436 176.300 -0.117 0.000 1.079 97 M CA 0.729 55.968 55.300 -0.103 0.000 1.104 97 M CB -0.124 32.343 32.600 -0.223 0.000 1.409 97 M HN -0.061 nan 8.290 nan 0.000 0.467 98 Y N 0.681 121.020 120.300 0.066 0.000 2.301 98 Y HA 0.149 4.697 4.550 -0.005 0.000 0.325 98 Y C 0.785 176.745 175.900 0.099 0.000 1.203 98 Y CA -1.321 56.828 58.100 0.083 0.000 1.255 98 Y CB 0.216 38.734 38.460 0.096 0.000 1.232 98 Y HN -0.019 nan 8.280 nan 0.000 0.501 99 D N 0.825 121.402 120.400 0.295 0.000 2.423 99 D HA -0.060 4.577 4.640 -0.004 0.000 0.238 99 D C 1.011 177.464 176.300 0.257 0.000 1.142 99 D CA 0.455 54.594 54.000 0.231 0.000 0.884 99 D CB 1.285 42.212 40.800 0.211 0.000 1.199 99 D HN 0.807 nan 8.370 nan 0.000 0.438 100 T N 1.254 115.935 114.554 0.213 0.000 3.007 100 T HA -0.079 4.268 4.350 -0.004 0.000 0.270 100 T C 1.648 176.528 174.700 0.300 0.000 1.107 100 T CA 0.736 62.966 62.100 0.217 0.000 1.118 100 T CB 0.020 68.970 68.868 0.136 0.000 0.889 100 T HN 0.389 nan 8.240 nan 0.000 0.506 101 R N 1.032 121.710 120.500 0.297 0.000 2.275 101 R HA 0.133 4.470 4.340 -0.004 0.000 0.199 101 R C -0.242 176.329 176.300 0.453 0.000 0.989 101 R CA 0.158 56.474 56.100 0.360 0.000 1.016 101 R CB 0.009 30.479 30.300 0.283 0.000 0.918 101 R HN 0.416 nan 8.270 nan 0.000 0.473 102 D N 1.166 121.783 120.400 0.361 0.000 2.390 102 D HA 0.115 4.752 4.640 -0.004 0.000 0.249 102 D C -0.269 176.165 176.300 0.224 0.000 1.144 102 D CA 0.568 54.720 54.000 0.254 0.000 0.880 102 D CB 0.555 41.469 40.800 0.191 0.000 1.182 102 D HN -0.003 nan 8.370 nan 0.000 0.451 103 F N -1.314 118.599 119.950 -0.063 0.000 2.668 103 F HA 0.508 5.033 4.527 -0.004 0.000 0.309 103 F C -0.772 174.918 175.800 -0.184 0.000 1.117 103 F CA -1.210 56.628 58.000 -0.270 0.000 0.951 103 F CB 0.993 39.654 39.000 -0.564 0.000 1.323 103 F HN 0.151 nan 8.300 nan 0.000 0.451 104 S N 2.852 118.430 115.700 -0.204 0.000 2.509 104 S HA 0.785 5.252 4.470 -0.004 0.000 0.297 104 S C -1.083 173.444 174.600 -0.122 0.000 1.118 104 S CA -0.622 57.446 58.200 -0.219 0.000 1.074 104 S CB 1.690 64.765 63.200 -0.208 0.000 1.038 104 S HN 1.061 nan 8.310 nan 0.000 0.498 105 I N 2.217 122.725 120.570 -0.104 0.000 2.466 105 I HA 0.478 4.645 4.170 -0.004 0.000 0.289 105 I C -1.108 174.825 176.117 -0.306 0.000 1.026 105 I CA -0.196 60.956 61.300 -0.247 0.000 1.078 105 I CB 1.947 39.854 38.000 -0.156 0.000 1.249 105 I HN 0.751 nan 8.210 nan 0.000 0.429 106 T N 7.667 121.954 114.554 -0.445 0.000 2.770 106 T HA 0.503 4.851 4.350 -0.004 0.000 0.283 106 T C -0.736 173.683 174.700 -0.469 0.000 0.988 106 T CA -0.083 61.842 62.100 -0.292 0.000 0.957 106 T CB 0.380 69.127 68.868 -0.202 0.000 0.930 106 T HN 0.234 nan 8.240 nan 0.000 0.443 107 F N 2.411 122.259 119.950 -0.170 0.000 2.421 107 F HA 0.369 4.893 4.527 -0.005 0.000 0.337 107 F C 0.837 176.481 175.800 -0.260 0.000 1.105 107 F CA -0.947 56.853 58.000 -0.333 0.000 1.049 107 F CB 1.124 39.861 39.000 -0.438 0.000 1.139 107 F HN 0.489 nan 8.300 nan 0.000 0.479 108 H N 3.962 122.910 119.070 -0.204 0.000 2.481 108 H HA 0.394 4.947 4.556 -0.005 0.000 0.333 108 H C -1.609 173.608 175.328 -0.185 0.000 1.066 108 H CA -0.707 55.273 56.048 -0.113 0.000 1.209 108 H CB 0.988 30.732 29.762 -0.030 0.000 1.445 108 H HN 0.490 nan 8.280 nan 0.000 0.488 109 F N 3.976 123.674 119.950 -0.419 0.000 2.427 109 F HA 0.142 4.667 4.527 -0.004 0.000 0.346 109 F C 1.656 177.249 175.800 -0.344 0.000 1.120 109 F CA -0.671 57.228 58.000 -0.169 0.000 1.033 109 F CB 1.158 40.139 39.000 -0.033 0.000 1.126 109 F HN 0.660 nan 8.300 nan 0.000 0.462 110 H N 2.609 121.744 119.070 0.108 0.000 2.495 110 H HA 0.144 4.698 4.556 -0.004 0.000 0.287 110 H C 1.015 176.397 175.328 0.091 0.000 1.033 110 H CA 1.480 57.607 56.048 0.130 0.000 1.307 110 H CB 0.138 30.027 29.762 0.210 0.000 1.401 110 H HN 0.856 nan 8.280 nan 0.000 0.555 111 G N 0.376 109.306 108.800 0.216 0.000 2.757 111 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.638 111 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.638 111 G C -0.821 174.267 174.900 0.313 0.000 1.344 111 G CA -0.112 45.068 45.100 0.133 0.000 0.855 111 G HN 0.301 nan 8.290 nan 0.000 0.537 112 I N 0.849 121.601 120.570 0.302 0.000 2.478 112 I HA 0.308 4.475 4.170 -0.004 0.000 0.287 112 I C -0.204 176.011 176.117 0.163 0.000 1.042 112 I CA -0.934 60.518 61.300 0.254 0.000 1.067 112 I CB 1.974 40.148 38.000 0.290 0.000 1.233 112 I HN 0.648 nan 8.210 nan 0.000 0.431 113 E N 4.636 124.908 120.200 0.119 0.000 2.465 113 E HA 0.334 4.681 4.350 -0.004 0.000 0.260 113 E C 1.177 177.822 176.600 0.076 0.000 0.980 113 E CA 0.621 57.067 56.400 0.076 0.000 0.927 113 E CB 0.155 29.894 29.700 0.066 0.000 0.934 113 E HN 0.858 nan 8.360 nan 0.000 0.459 114 G N 2.397 111.229 108.800 0.053 0.000 2.267 114 G HA2 -0.399 3.559 3.960 -0.004 0.000 0.257 114 G HA3 -0.399 3.559 3.960 -0.004 0.000 0.257 114 G C 0.880 175.818 174.900 0.065 0.000 0.998 114 G CA 0.625 45.755 45.100 0.051 0.000 0.620 114 G HN 0.630 nan 8.290 nan 0.000 0.529 115 D N -1.610 118.851 120.400 0.102 0.000 2.766 115 D HA 0.355 4.992 4.640 -0.004 0.000 0.284 115 D C 0.109 176.503 176.300 0.157 0.000 1.050 115 D CA 0.306 54.387 54.000 0.134 0.000 0.945 115 D CB 0.340 41.261 40.800 0.202 0.000 1.272 115 D HN 0.262 nan 8.370 nan 0.000 0.482 116 F N 1.630 121.569 119.950 -0.019 0.000 2.539 116 F HA 0.407 4.931 4.527 -0.005 0.000 0.328 116 F C -0.517 175.234 175.800 -0.082 0.000 1.148 116 F CA -1.158 56.779 58.000 -0.105 0.000 0.940 116 F CB 1.218 40.214 39.000 -0.007 0.000 1.194 116 F HN -0.363 nan 8.300 nan 0.000 0.438 117 K N 4.459 124.550 120.400 -0.515 0.000 2.350 117 K HA 0.073 4.391 4.320 -0.004 0.000 0.279 117 K C 0.099 176.326 176.600 -0.621 0.000 1.027 117 K CA -0.216 55.800 56.287 -0.452 0.000 0.969 117 K CB 0.608 32.901 32.500 -0.344 0.000 0.954 117 K HN 0.838 nan 8.250 nan 0.000 0.474 118 E N 3.623 123.600 120.200 -0.372 0.000 2.417 118 E HA -0.096 4.252 4.350 -0.004 0.000 0.261 118 E C -1.056 175.364 176.600 -0.300 0.000 1.000 118 E CA 0.371 56.571 56.400 -0.333 0.000 0.919 118 E CB 0.462 30.022 29.700 -0.233 0.000 0.955 118 E HN 0.581 nan 8.360 nan 0.000 0.455 119 Q N 3.037 122.640 119.800 -0.329 0.000 2.594 119 Q HA 0.186 4.524 4.340 -0.004 0.000 0.278 119 Q C -1.653 174.302 176.000 -0.075 0.000 0.961 119 Q CA -1.011 54.681 55.803 -0.184 0.000 0.844 119 Q CB 0.976 29.571 28.738 -0.238 0.000 1.475 119 Q HN 0.517 nan 8.270 nan 0.000 0.389 120 Q N 1.640 121.471 119.800 0.051 0.000 2.316 120 Q HA 0.671 5.008 4.340 -0.004 0.000 0.264 120 Q C -1.764 174.286 176.000 0.082 0.000 0.987 120 Q CA -0.700 55.180 55.803 0.129 0.000 0.852 120 Q CB 2.211 31.056 28.738 0.178 0.000 1.287 120 Q HN 0.562 nan 8.270 nan 0.000 0.448 121 V N 2.997 122.987 119.914 0.128 0.000 2.686 121 V HA 0.457 4.574 4.120 -0.004 0.000 0.306 121 V C -0.760 175.437 176.094 0.173 0.000 1.065 121 V CA -0.633 61.724 62.300 0.095 0.000 0.894 121 V CB 2.335 34.140 31.823 -0.030 0.000 1.004 121 V HN 0.882 nan 8.190 nan 0.000 0.424 122 T N 4.828 119.437 114.554 0.092 0.000 2.792 122 T HA 0.489 4.836 4.350 -0.004 0.000 0.280 122 T C -0.511 174.204 174.700 0.025 0.000 0.990 122 T CA -0.558 61.572 62.100 0.049 0.000 0.960 122 T CB 1.346 70.193 68.868 -0.034 0.000 0.939 122 T HN 0.631 nan 8.240 nan 0.000 0.439 123 K N 2.526 122.933 120.400 0.010 0.000 2.259 123 K HA 0.722 5.040 4.320 -0.004 0.000 0.252 123 K C -1.336 175.047 176.600 -0.361 0.000 0.936 123 K CA -0.710 55.459 56.287 -0.196 0.000 0.810 123 K CB 1.320 33.652 32.500 -0.280 0.000 1.143 123 K HN 0.338 nan 8.250 nan 0.000 0.427 124 V N 4.657 124.246 119.914 -0.542 0.000 2.495 124 V HA 0.482 4.600 4.120 -0.004 0.000 0.298 124 V C -1.072 174.577 176.094 -0.742 0.000 1.031 124 V CA -0.733 61.265 62.300 -0.504 0.000 0.871 124 V CB 1.075 32.718 31.823 -0.301 0.000 0.988 124 V HN 0.608 nan 8.190 nan 0.000 0.432 125 F N 2.942 122.569 119.950 -0.540 0.000 2.467 125 F HA 0.659 5.184 4.527 -0.004 0.000 0.336 125 F C 0.332 176.003 175.800 -0.217 0.000 1.123 125 F CA -0.386 57.373 58.000 -0.401 0.000 0.964 125 F CB 1.848 40.452 39.000 -0.661 0.000 1.136 125 F HN 0.393 nan 8.300 nan 0.000 0.447 126 Q N 3.354 123.217 119.800 0.105 0.000 2.372 126 Q HA 0.512 4.849 4.340 -0.004 0.000 0.273 126 Q C -1.047 175.064 176.000 0.185 0.000 1.078 126 Q CA -1.084 54.810 55.803 0.152 0.000 0.806 126 Q CB 3.187 32.010 28.738 0.142 0.000 1.332 126 Q HN 0.423 nan 8.270 nan 0.000 0.435 127 I N 2.333 123.022 120.570 0.198 0.000 2.496 127 I HA 0.175 4.342 4.170 -0.004 0.000 0.285 127 I C 0.118 176.315 176.117 0.133 0.000 1.080 127 I CA 0.320 61.727 61.300 0.179 0.000 1.404 127 I CB 0.325 38.432 38.000 0.179 0.000 1.403 127 I HN 0.470 nan 8.210 nan 0.000 0.539 128 K N 5.449 125.919 120.400 0.117 0.000 2.267 128 K HA 0.391 4.708 4.320 -0.004 0.000 0.246 128 K C -0.139 176.510 176.600 0.082 0.000 0.954 128 K CA -0.901 55.435 56.287 0.082 0.000 0.824 128 K CB 2.685 35.221 32.500 0.060 0.000 1.167 128 K HN 0.502 nan 8.250 nan 0.000 0.431 137 G N 1.181 110.038 108.800 0.095 0.000 2.697 137 G HA2 0.276 4.234 3.960 -0.004 0.000 0.684 137 G HA3 0.276 4.234 3.960 -0.004 0.000 0.684 137 G C -0.556 174.424 174.900 0.133 0.000 1.274 137 G CA -0.283 44.883 45.100 0.109 0.000 0.806 137 G HN 0.797 nan 8.290 nan 0.000 0.644 138 I N -0.466 120.190 120.570 0.144 0.000 2.530 138 I HA 0.835 5.003 4.170 -0.004 0.000 0.297 138 I C -0.033 176.219 176.117 0.225 0.000 1.011 138 I CA -1.537 59.874 61.300 0.184 0.000 1.107 138 I CB 1.785 39.889 38.000 0.173 0.000 1.285 138 I HN 0.444 nan 8.210 nan 0.000 0.436 139 L N 4.907 126.311 121.223 0.301 0.000 2.410 139 L HA 0.436 4.773 4.340 -0.004 0.000 0.273 139 L C 0.530 177.687 176.870 0.478 0.000 1.152 139 L CA 0.878 55.949 54.840 0.385 0.000 0.855 139 L CB 0.854 43.161 42.059 0.414 0.000 1.129 139 L HN 1.003 nan 8.230 nan 0.000 0.463 140 T N 0.515 115.281 114.554 0.354 0.000 2.907 140 T HA 0.845 5.192 4.350 -0.004 0.000 0.290 140 T C -0.369 174.411 174.700 0.133 0.000 1.066 140 T CA -0.716 61.490 62.100 0.176 0.000 1.012 140 T CB 1.851 70.730 68.868 0.019 0.000 1.184 140 T HN 0.552 nan 8.240 nan 0.000 0.522 141 S N -0.712 114.928 115.700 -0.100 0.000 2.656 141 S HA 0.574 5.042 4.470 -0.004 0.000 0.273 141 S C -1.925 172.513 174.600 -0.269 0.000 1.168 141 S CA -0.744 57.285 58.200 -0.284 0.000 0.817 141 S CB 1.697 64.594 63.200 -0.505 0.000 1.146 141 S HN 0.783 nan 8.310 nan 0.000 0.475 142 E N 1.255 121.283 120.200 -0.287 0.000 2.244 142 E HA 0.476 4.823 4.350 -0.004 0.000 0.266 142 E C -2.743 173.744 176.600 -0.189 0.000 0.914 142 E CA -2.303 53.976 56.400 -0.201 0.000 0.794 142 E CB 1.440 31.047 29.700 -0.156 0.000 1.210 142 E HN 0.350 nan 8.360 nan 0.000 0.414 143 P HA 0.067 nan 4.420 nan 0.000 0.271 143 P C -0.681 176.592 177.300 -0.045 0.000 1.216 143 P CA -0.142 62.923 63.100 -0.058 0.000 0.776 143 P CB 0.644 32.335 31.700 -0.015 0.000 0.881 144 V N 4.955 124.869 119.914 -0.000 0.000 2.656 144 V HA 0.491 4.609 4.120 -0.004 0.000 0.307 144 V C -2.455 173.664 176.094 0.042 0.000 1.051 144 V CA -2.701 59.604 62.300 0.009 0.000 0.893 144 V CB 1.873 33.703 31.823 0.010 0.000 0.999 144 V HN 0.428 nan 8.190 nan 0.000 0.426 145 P HA 0.375 nan 4.420 nan 0.000 0.267 145 P C -0.929 176.353 177.300 -0.030 0.000 1.205 145 P CA 0.352 63.460 63.100 0.015 0.000 0.765 145 P CB 0.448 32.142 31.700 -0.009 0.000 0.828 146 I N 1.222 121.794 120.570 0.002 0.000 2.656 146 I HA 0.216 4.383 4.170 -0.004 0.000 0.292 146 I C -0.621 175.515 176.117 0.032 0.000 1.144 146 I CA -0.843 60.394 61.300 -0.106 0.000 1.038 146 I CB 1.943 39.739 38.000 -0.340 0.000 1.244 146 I HN 0.098 nan 8.210 nan 0.000 0.420 147 E N 6.200 126.352 120.200 -0.080 0.000 2.129 147 E HA 0.081 4.429 4.350 -0.004 0.000 0.283 147 E C -1.326 175.236 176.600 -0.063 0.000 1.080 147 E CA -0.104 56.270 56.400 -0.043 0.000 0.867 147 E CB 0.518 30.136 29.700 -0.137 0.000 1.056 147 E HN 0.332 nan 8.360 nan 0.000 0.404 148 W N 3.918 125.013 121.300 -0.342 0.000 2.137 148 W HA 0.142 4.799 4.660 -0.004 0.000 0.344 148 W C -1.652 174.519 176.519 -0.581 0.000 1.286 148 W CA -1.645 55.312 57.345 -0.646 0.000 1.240 148 W CB -0.645 28.558 29.460 -0.428 0.000 1.141 148 W HN 0.362 nan 8.180 nan 0.000 0.579 149 P HA -0.084 nan 4.420 nan 0.000 0.266 149 P C 0.660 177.844 177.300 -0.194 0.000 1.195 149 P CA 0.225 62.978 63.100 -0.579 0.000 0.768 149 P CB 0.679 31.558 31.700 -1.369 0.000 0.838 150 Q N 1.664 121.429 119.800 -0.058 0.000 2.170 150 Q HA -0.131 4.206 4.340 -0.004 0.000 0.203 150 Q C 1.888 177.931 176.000 0.072 0.000 0.976 150 Q CA 2.055 57.867 55.803 0.015 0.000 0.858 150 Q CB -1.016 27.737 28.738 0.025 0.000 0.907 150 Q HN 0.643 nan 8.270 nan 0.000 0.433 151 S N -0.527 115.234 115.700 0.102 0.000 2.469 151 S HA -0.125 4.342 4.470 -0.004 0.000 0.238 151 S C 1.211 176.029 174.600 0.363 0.000 0.998 151 S CA 0.678 59.007 58.200 0.214 0.000 0.957 151 S CB -0.260 63.105 63.200 0.275 0.000 0.764 151 S HN 0.264 nan 8.310 nan 0.000 0.514 152 Y N 1.837 122.155 120.300 0.030 0.000 2.493 152 Y HA 0.330 4.877 4.550 -0.005 0.000 0.275 152 Y C 1.262 177.212 175.900 0.083 0.000 1.183 152 Y CA -1.589 56.564 58.100 0.088 0.000 1.258 152 Y CB -0.557 37.973 38.460 0.117 0.000 1.108 152 Y HN 0.181 nan 8.280 nan 0.000 0.521 153 D N -0.237 120.262 120.400 0.164 0.000 2.133 153 D HA -0.201 4.436 4.640 -0.004 0.000 0.195 153 D C 2.236 178.551 176.300 0.024 0.000 0.997 153 D CA 2.058 56.092 54.000 0.057 0.000 0.840 153 D CB -0.233 40.588 40.800 0.034 0.000 0.947 153 D HN 0.347 nan 8.370 nan 0.000 0.452 154 S N 0.172 115.898 115.700 0.043 0.000 2.447 154 S HA -0.116 4.351 4.470 -0.004 0.000 0.233 154 S C 1.898 176.510 174.600 0.020 0.000 1.006 154 S CA 0.694 58.907 58.200 0.023 0.000 0.957 154 S CB -0.571 62.645 63.200 0.027 0.000 0.773 154 S HN 0.551 nan 8.310 nan 0.000 0.507 155 I N -1.691 118.900 120.570 0.034 0.000 4.025 155 I HA 0.408 4.576 4.170 -0.004 0.000 0.336 155 I C 0.109 176.232 176.117 0.011 0.000 1.390 155 I CA -0.705 60.622 61.300 0.046 0.000 1.099 155 I CB -0.489 37.534 38.000 0.038 0.000 1.049 155 I HN 0.052 nan 8.210 nan 0.000 0.394 156 N N 3.382 122.004 118.700 -0.129 0.000 2.405 156 N HA 0.209 4.946 4.740 -0.004 0.000 0.260 156 N C -1.440 173.818 175.510 -0.420 0.000 1.152 156 N CA -1.422 51.281 53.050 -0.578 0.000 0.948 156 N CB 1.064 39.256 38.487 -0.492 0.000 1.111 156 N HN -0.028 nan 8.380 nan 0.000 0.485 157 P HA -0.154 nan 4.420 nan 0.000 0.217 157 P C 0.007 177.249 177.300 -0.096 0.000 1.148 157 P CA 1.233 64.294 63.100 -0.065 0.000 0.828 157 P CB 0.243 31.960 31.700 0.028 0.000 0.783 158 D N -1.338 118.919 120.400 -0.238 0.000 2.355 158 D HA 0.049 4.687 4.640 -0.004 0.000 0.218 158 D C 1.728 177.943 176.300 -0.142 0.000 1.004 158 D CA 0.631 54.529 54.000 -0.170 0.000 0.880 158 D CB -0.011 40.668 40.800 -0.202 0.000 0.911 158 D HN 0.280 nan 8.370 nan 0.000 0.528 159 L N -0.226 120.905 121.223 -0.153 0.000 2.642 159 L HA 0.264 4.601 4.340 -0.004 0.000 0.233 159 L C 0.741 177.571 176.870 -0.066 0.000 1.077 159 L CA -0.100 54.676 54.840 -0.105 0.000 0.879 159 L CB 0.679 42.670 42.059 -0.113 0.000 1.151 159 L HN -0.174 nan 8.230 nan 0.000 0.495 160 I N 2.311 122.849 120.570 -0.053 0.000 2.664 160 I HA -0.115 4.052 4.170 -0.004 0.000 0.284 160 I C 1.449 177.546 176.117 -0.033 0.000 1.154 160 I CA 0.295 61.582 61.300 -0.021 0.000 1.402 160 I CB 0.804 38.820 38.000 0.027 0.000 1.395 160 I HN 0.272 nan 8.210 nan 0.000 0.545 161 K N 4.362 124.744 120.400 -0.030 0.000 2.005 161 K HA -0.038 4.279 4.320 -0.004 0.000 0.206 161 K C 0.489 177.065 176.600 -0.040 0.000 1.044 161 K CA 0.688 56.954 56.287 -0.035 0.000 0.942 161 K CB 0.038 32.522 32.500 -0.027 0.000 0.727 161 K HN 0.381 nan 8.250 nan 0.000 0.439 162 D N 1.058 121.439 120.400 -0.033 0.000 2.499 162 D HA 0.156 4.794 4.640 -0.004 0.000 0.225 162 D C -0.056 176.218 176.300 -0.045 0.000 1.124 162 D CA -0.175 53.803 54.000 -0.037 0.000 0.938 162 D CB 1.013 41.798 40.800 -0.025 0.000 1.014 162 D HN 0.168 nan 8.370 nan 0.000 0.517 163 K N 1.277 121.630 120.400 -0.079 0.000 2.167 163 K HA 0.083 4.400 4.320 -0.004 0.000 0.203 163 K C 0.937 177.475 176.600 -0.103 0.000 1.052 163 K CA 0.483 56.697 56.287 -0.122 0.000 0.956 163 K CB 0.489 32.839 32.500 -0.249 0.000 0.735 163 K HN 0.122 nan 8.250 nan 0.000 0.451 164 R N 1.886 122.335 120.500 -0.085 0.000 4.263 164 R HA 0.065 4.402 4.340 -0.004 0.000 0.248 164 R C -0.486 175.792 176.300 -0.036 0.000 1.796 164 R CA -0.058 56.005 56.100 -0.061 0.000 1.518 164 R CB 0.073 30.337 30.300 -0.060 0.000 1.342 164 R HN 0.053 nan 8.270 nan 0.000 0.706 165 S N -1.863 113.821 115.700 -0.026 0.000 2.619 165 S HA 0.327 4.794 4.470 -0.004 0.000 0.280 165 S C -2.208 172.391 174.600 -0.002 0.000 1.150 165 S CA -1.545 56.647 58.200 -0.013 0.000 0.978 165 S CB 2.471 65.663 63.200 -0.013 0.000 1.041 165 S HN -0.153 nan 8.310 nan 0.000 0.485 166 P HA -0.288 nan 4.420 nan 0.000 0.226 166 P C 1.233 178.543 177.300 0.017 0.000 1.154 166 P CA 1.899 65.005 63.100 0.010 0.000 0.918 166 P CB 0.058 31.762 31.700 0.007 0.000 0.790 167 E N -1.322 118.886 120.200 0.014 0.000 2.047 167 E HA -0.091 4.257 4.350 -0.004 0.000 0.191 167 E C 2.375 178.992 176.600 0.028 0.000 0.987 167 E CA 1.305 57.716 56.400 0.019 0.000 0.799 167 E CB -0.879 28.829 29.700 0.013 0.000 0.752 167 E HN 0.306 nan 8.360 nan 0.000 0.449 168 G N 1.762 110.575 108.800 0.022 0.000 2.402 168 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.216 168 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.216 168 G C 1.499 176.441 174.900 0.068 0.000 1.162 168 G CA 0.559 45.678 45.100 0.031 0.000 0.777 168 G HN 0.102 nan 8.290 nan 0.000 0.539 169 K N 0.341 120.773 120.400 0.054 0.000 2.103 169 K HA -0.070 4.247 4.320 -0.004 0.000 0.207 169 K C 2.546 179.229 176.600 0.138 0.000 1.048 169 K CA 1.244 57.589 56.287 0.096 0.000 0.930 169 K CB -0.098 32.435 32.500 0.054 0.000 0.716 169 K HN 0.230 nan 8.250 nan 0.000 0.444 170 K N 0.820 121.272 120.400 0.087 0.000 2.062 170 K HA -0.106 4.211 4.320 -0.004 0.000 0.205 170 K C 1.993 178.638 176.600 0.075 0.000 1.051 170 K CA 1.255 57.584 56.287 0.070 0.000 0.941 170 K CB 0.039 32.565 32.500 0.043 0.000 0.719 170 K HN 0.037 nan 8.250 nan 0.000 0.440 171 K N -0.068 120.380 120.400 0.081 0.000 2.057 171 K HA -0.189 4.129 4.320 -0.004 0.000 0.207 171 K C 2.094 178.762 176.600 0.112 0.000 1.049 171 K CA 1.456 57.789 56.287 0.075 0.000 0.931 171 K CB -0.271 32.267 32.500 0.063 0.000 0.714 171 K HN 0.126 nan 8.250 nan 0.000 0.440 172 Y N 2.067 122.380 120.300 0.023 0.000 2.128 172 Y HA -0.261 4.286 4.550 -0.004 0.000 0.284 172 Y C 2.456 178.400 175.900 0.074 0.000 1.154 172 Y CA 1.663 59.784 58.100 0.036 0.000 1.149 172 Y CB -0.132 38.341 38.460 0.021 0.000 0.976 172 Y HN -0.071 nan 8.280 nan 0.000 0.505 173 R N 0.233 120.766 120.500 0.054 0.000 2.096 173 R HA -0.209 4.128 4.340 -0.004 0.000 0.235 173 R C 2.211 178.502 176.300 -0.016 0.000 1.127 173 R CA 1.928 58.019 56.100 -0.016 0.000 0.968 173 R CB -0.368 29.969 30.300 0.061 0.000 0.861 173 R HN 0.528 nan 8.270 nan 0.000 0.440 174 Q N -0.649 119.161 119.800 0.016 0.000 2.061 174 Q HA -0.137 4.200 4.340 -0.004 0.000 0.204 174 Q C 2.066 178.101 176.000 0.059 0.000 0.984 174 Q CA 1.758 57.573 55.803 0.020 0.000 0.846 174 Q CB -0.284 28.460 28.738 0.009 0.000 0.902 174 Q HN 0.588 nan 8.270 nan 0.000 0.421 175 G N 0.453 109.309 108.800 0.093 0.000 2.408 175 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.217 175 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.217 175 G C 1.301 176.411 174.900 0.349 0.000 1.150 175 G CA 0.788 46.068 45.100 0.300 0.000 0.776 175 G HN 0.217 nan 8.290 nan 0.000 0.542 176 M N 0.315 119.975 119.600 0.100 0.000 2.446 176 M HA 0.138 4.615 4.480 -0.004 0.000 0.263 176 M C 1.940 178.404 176.300 0.273 0.000 1.066 176 M CA 1.150 56.528 55.300 0.131 0.000 1.087 176 M CB -0.095 32.434 32.600 -0.118 0.000 1.406 176 M HN 0.098 nan 8.290 nan 0.000 0.459 177 K N -0.507 120.002 120.400 0.181 0.000 2.404 177 K HA 0.094 4.411 4.320 -0.004 0.000 0.194 177 K C 0.560 177.320 176.600 0.266 0.000 1.023 177 K CA 0.428 56.790 56.287 0.125 0.000 1.094 177 K CB -0.056 32.436 32.500 -0.013 0.000 0.841 177 K HN 0.458 nan 8.250 nan 0.000 0.523 178 T N -1.562 113.174 114.554 0.304 0.000 2.849 178 T HA 0.110 4.457 4.350 -0.004 0.000 0.284 178 T C 1.220 176.003 174.700 0.138 0.000 1.004 178 T CA -0.719 61.513 62.100 0.221 0.000 1.021 178 T CB 1.031 70.044 68.868 0.242 0.000 1.013 178 T HN -0.072 nan 8.240 nan 0.000 0.527 179 I N 0.407 120.864 120.570 -0.190 0.000 2.335 179 I HA -0.032 4.135 4.170 -0.004 0.000 0.251 179 I C 1.565 177.410 176.117 -0.455 0.000 1.129 179 I CA 1.144 62.167 61.300 -0.460 0.000 1.402 179 I CB -0.791 36.848 38.000 -0.601 0.000 1.069 179 I HN 0.721 nan 8.210 nan 0.000 0.424 180 F N 0.425 120.211 119.950 -0.274 0.000 2.186 180 F HA 0.046 4.570 4.527 -0.004 0.000 0.299 180 F C 2.594 178.305 175.800 -0.148 0.000 1.090 180 F CA 1.100 58.766 58.000 -0.556 0.000 1.307 180 F CB -1.673 36.184 39.000 -1.905 0.000 1.019 180 F HN 0.103 nan 8.300 nan 0.000 0.489 181 G N -1.026 107.867 108.800 0.155 0.000 2.432 181 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.219 181 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.219 181 G C 1.444 176.514 174.900 0.283 0.000 1.135 181 G CA 0.553 45.902 45.100 0.415 0.000 0.767 181 G HN 0.505 nan 8.290 nan 0.000 0.550 182 W N 0.955 122.065 121.300 -0.317 0.000 2.374 182 W HA 0.099 4.757 4.660 -0.004 0.000 0.288 182 W C 1.765 178.112 176.519 -0.287 0.000 1.218 182 W CA 0.611 57.546 57.345 -0.683 0.000 1.245 182 W CB -0.328 28.236 29.460 -1.494 0.000 1.126 182 W HN 0.138 nan 8.180 nan 0.000 0.545 183 F N 0.079 119.921 119.950 -0.181 0.000 2.451 183 F HA -0.024 4.500 4.527 -0.004 0.000 0.299 183 F C 2.500 178.218 175.800 -0.137 0.000 1.101 183 F CA 1.460 59.306 58.000 -0.257 0.000 1.436 183 F CB -0.579 38.358 39.000 -0.105 0.000 1.074 183 F HN -0.207 nan 8.300 nan 0.000 0.553 184 R N -1.292 119.301 120.500 0.156 0.000 2.276 184 R HA -0.056 4.281 4.340 -0.004 0.000 0.196 184 R C 0.191 176.549 176.300 0.097 0.000 0.961 184 R CA -0.262 55.925 56.100 0.145 0.000 1.024 184 R CB -0.142 30.300 30.300 0.237 0.000 0.940 184 R HN 0.247 nan 8.270 nan 0.000 0.480 185 W N 1.159 122.391 121.300 -0.113 0.000 2.223 185 W HA -0.102 4.556 4.660 -0.004 0.000 0.334 185 W C 1.043 177.500 176.519 -0.104 0.000 1.334 185 W CA 1.118 58.434 57.345 -0.049 0.000 1.246 185 W CB 0.877 30.329 29.460 -0.014 0.000 1.184 185 W HN -0.019 nan 8.180 nan 0.000 0.563 186 T N 0.921 114.962 114.554 -0.856 0.000 2.964 186 T HA 0.227 4.574 4.350 -0.004 0.000 0.250 186 T C 1.444 175.347 174.700 -1.327 0.000 0.982 186 T CA 0.507 62.123 62.100 -0.807 0.000 0.959 186 T CB -0.022 68.585 68.868 -0.434 0.000 1.141 186 T HN 1.393 nan 8.240 nan 0.000 0.494 187 G N 1.685 109.297 108.800 -1.981 0.000 2.162 187 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.260 187 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.260 187 G C 0.601 175.260 174.900 -0.401 0.000 0.976 187 G CA 0.552 45.016 45.100 -1.059 0.000 0.655 187 G HN 0.587 nan 8.290 nan 0.000 0.533 188 L N -1.313 119.678 121.223 -0.387 0.000 2.616 188 L HA 0.356 4.694 4.340 -0.004 0.000 0.229 188 L C 1.055 177.847 176.870 -0.129 0.000 1.110 188 L CA 0.479 55.202 54.840 -0.195 0.000 0.884 188 L CB 0.366 42.320 42.059 -0.174 0.000 1.115 188 L HN 0.113 nan 8.230 nan 0.000 0.481 189 K N 0.621 120.935 120.400 -0.143 0.000 2.842 189 K HA 0.314 4.632 4.320 -0.004 0.000 0.176 189 K C -2.579 174.005 176.600 -0.026 0.000 1.080 189 K CA -1.551 54.697 56.287 -0.065 0.000 0.954 189 K CB 1.112 33.581 32.500 -0.051 0.000 1.203 189 K HN -0.205 nan 8.250 nan 0.000 0.611 190 P HA 0.001 nan 4.420 nan 0.000 0.264 190 P C 0.872 178.195 177.300 0.039 0.000 1.193 190 P CA 0.832 63.954 63.100 0.036 0.000 0.763 190 P CB 0.927 32.652 31.700 0.042 0.000 0.810 191 G N 2.828 111.657 108.800 0.049 0.000 2.199 191 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.254 191 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.254 191 G C 0.811 175.748 174.900 0.061 0.000 0.982 191 G CA 0.152 45.277 45.100 0.041 0.000 0.632 191 G HN 0.555 nan 8.290 nan 0.000 0.529 192 K N 0.200 120.644 120.400 0.074 0.000 2.374 192 K HA 0.269 4.587 4.320 -0.004 0.000 0.202 192 K C 0.681 177.357 176.600 0.128 0.000 1.040 192 K CA 0.251 56.600 56.287 0.104 0.000 1.085 192 K CB 0.754 33.307 32.500 0.088 0.000 0.873 192 K HN 0.571 nan 8.250 nan 0.000 0.539 193 E N 0.050 120.337 120.200 0.145 0.000 2.370 193 E HA 0.199 4.547 4.350 -0.004 0.000 0.259 193 E C -1.004 175.805 176.600 0.349 0.000 0.947 193 E CA -1.194 55.351 56.400 0.243 0.000 0.809 193 E CB 1.007 30.838 29.700 0.219 0.000 1.300 193 E HN -0.098 nan 8.360 nan 0.000 0.419 194 F N 2.905 123.066 119.950 0.351 0.000 2.512 194 F HA 0.009 4.533 4.527 -0.005 0.000 0.406 194 F C -2.058 173.920 175.800 0.298 0.000 0.990 194 F CA -1.048 57.145 58.000 0.322 0.000 1.137 194 F CB 0.284 39.524 39.000 0.399 0.000 0.960 194 F HN 0.089 nan 8.300 nan 0.000 0.533 195 P HA 0.034 nan 4.420 nan 0.000 0.267 195 P C -0.873 176.332 177.300 -0.159 0.000 1.205 195 P CA 0.507 63.443 63.100 -0.274 0.000 0.765 195 P CB 0.139 31.648 31.700 -0.318 0.000 0.828 196 H N 0.626 119.773 119.070 0.129 0.000 2.791 196 H HA -0.176 4.377 4.556 -0.004 0.000 0.302 196 H C 1.568 176.996 175.328 0.167 0.000 1.198 196 H CA 0.573 56.727 56.048 0.176 0.000 1.145 196 H CB -2.016 27.838 29.762 0.154 0.000 1.385 196 H HN 0.673 nan 8.280 nan 0.000 0.409 197 G N 0.742 109.581 108.800 0.066 0.000 2.450 197 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.220 197 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.220 197 G C 1.560 175.978 174.900 -0.804 0.000 1.130 197 G CA 1.126 45.923 45.100 -0.506 0.000 0.760 197 G HN 0.704 nan 8.290 nan 0.000 0.557 198 D N 0.824 120.816 120.400 -0.680 0.000 2.149 198 D HA -0.036 4.601 4.640 -0.004 0.000 0.201 198 D C 2.344 178.607 176.300 -0.061 0.000 0.972 198 D CA 1.218 55.057 54.000 -0.267 0.000 0.835 198 D CB -0.778 40.152 40.800 0.216 0.000 0.966 198 D HN 0.256 nan 8.370 nan 0.000 0.476 199 S N 0.190 115.920 115.700 0.050 0.000 2.402 199 S HA -0.053 4.415 4.470 -0.004 0.000 0.229 199 S C 1.793 176.297 174.600 -0.161 0.000 1.021 199 S CA 0.360 58.602 58.200 0.069 0.000 0.974 199 S CB -0.276 63.076 63.200 0.255 0.000 0.800 199 S HN 0.185 nan 8.310 nan 0.000 0.484 200 L N 2.116 123.126 121.223 -0.356 0.000 2.027 200 L HA 0.065 4.402 4.340 -0.004 0.000 0.206 200 L C 2.370 179.005 176.870 -0.390 0.000 1.074 200 L CA 1.796 56.183 54.840 -0.755 0.000 0.745 200 L CB -1.178 40.306 42.059 -0.958 0.000 0.898 200 L HN 0.230 nan 8.230 nan 0.000 0.433 201 A N -1.254 121.473 122.820 -0.155 0.000 1.892 201 A HA -0.259 4.058 4.320 -0.004 0.000 0.218 201 A C 2.406 179.973 177.584 -0.028 0.000 1.188 201 A CA 2.362 54.329 52.037 -0.115 0.000 0.631 201 A CB -1.115 17.369 19.000 -0.860 0.000 0.822 201 A HN 0.544 nan 8.150 nan 0.000 0.447 202 S N -0.738 114.918 115.700 -0.075 0.000 2.402 202 S HA -0.075 4.393 4.470 -0.004 0.000 0.229 202 S C 1.753 176.288 174.600 -0.108 0.000 1.021 202 S CA 1.169 59.341 58.200 -0.046 0.000 0.974 202 S CB -0.346 62.867 63.200 0.021 0.000 0.800 202 S HN 0.371 nan 8.310 nan 0.000 0.484 203 L N 0.659 121.757 121.223 -0.209 0.000 2.042 203 L HA -0.037 4.301 4.340 -0.004 0.000 0.210 203 L C 1.816 178.458 176.870 -0.381 0.000 1.076 203 L CA 1.685 56.330 54.840 -0.325 0.000 0.749 203 L CB -0.848 40.862 42.059 -0.581 0.000 0.893 203 L HN 0.226 nan 8.230 nan 0.000 0.432 204 F N -0.711 119.069 119.950 -0.283 0.000 2.084 204 F HA -0.204 4.321 4.527 -0.004 0.000 0.296 204 F C 2.822 178.418 175.800 -0.341 0.000 1.111 204 F CA 1.561 59.389 58.000 -0.285 0.000 1.224 204 F CB -1.178 37.684 39.000 -0.230 0.000 0.991 204 F HN 0.206 nan 8.300 nan 0.000 0.471 205 S N -0.738 114.728 115.700 -0.390 0.000 2.428 205 S HA -0.101 4.366 4.470 -0.004 0.000 0.230 205 S C 1.546 176.089 174.600 -0.095 0.000 1.014 205 S CA 1.238 59.077 58.200 -0.602 0.000 0.957 205 S CB -0.452 61.941 63.200 -1.346 0.000 0.784 205 S HN 0.527 nan 8.310 nan 0.000 0.499 206 E N 0.461 120.634 120.200 -0.045 0.000 2.389 206 E HA 0.156 4.504 4.350 -0.004 0.000 0.199 206 E C 1.611 178.281 176.600 0.117 0.000 0.978 206 E CA 0.430 56.868 56.400 0.063 0.000 0.912 206 E CB 0.271 30.026 29.700 0.091 0.000 0.907 206 E HN 0.661 nan 8.360 nan 0.000 0.494 207 E N 0.182 120.465 120.200 0.137 0.000 2.756 207 E HA 0.143 4.491 4.350 -0.004 0.000 0.192 207 E C 1.990 178.812 176.600 0.369 0.000 1.022 207 E CA -0.113 56.512 56.400 0.375 0.000 1.224 207 E CB 0.209 30.160 29.700 0.419 0.000 1.252 207 E HN -0.015 nan 8.360 nan 0.000 0.494 208 I N 1.017 121.662 120.570 0.125 0.000 2.142 208 I HA -0.265 3.902 4.170 -0.004 0.000 0.240 208 I C 2.512 178.835 176.117 0.343 0.000 1.078 208 I CA 1.374 62.749 61.300 0.124 0.000 1.343 208 I CB -0.200 37.662 38.000 -0.230 0.000 1.046 208 I HN 0.137 nan 8.210 nan 0.000 0.405 209 Y N 2.103 122.490 120.300 0.145 0.000 2.163 209 Y HA -0.119 4.428 4.550 -0.004 0.000 0.288 209 Y C -0.539 175.437 175.900 0.127 0.000 1.136 209 Y CA 1.563 59.758 58.100 0.159 0.000 1.147 209 Y CB -1.511 36.885 38.460 -0.107 0.000 0.987 209 Y HN 0.087 nan 8.280 nan 0.000 0.509 210 P HA -0.139 nan 4.420 nan 0.000 0.216 210 P C 0.532 177.683 177.300 -0.248 0.000 1.153 210 P CA 1.803 64.765 63.100 -0.230 0.000 0.848 210 P CB -0.095 31.198 31.700 -0.679 0.000 0.787 211 F N -1.750 118.335 119.950 0.224 0.000 2.668 211 F HA 0.153 4.679 4.527 -0.003 0.000 0.301 211 F C 1.856 177.792 175.800 0.227 0.000 1.106 211 F CA -0.803 57.289 58.000 0.152 0.000 1.289 211 F CB -1.620 37.413 39.000 0.055 0.000 1.006 211 F HN 0.065 nan 8.300 nan 0.000 0.535 212 C N -1.789 117.752 119.300 0.401 0.000 2.403 212 C HA -0.158 4.300 4.460 -0.004 0.000 0.277 212 C C 2.382 177.527 174.990 0.259 0.000 1.248 212 C CA 0.830 60.054 59.018 0.344 0.000 1.762 212 C CB -1.573 26.274 27.740 0.179 0.000 2.014 212 C HN 0.315 nan 8.230 nan 0.000 0.486 213 V N 3.074 123.167 119.914 0.299 0.000 2.343 213 V HA -0.245 3.872 4.120 -0.004 0.000 0.247 213 V C 2.973 179.179 176.094 0.186 0.000 1.051 213 V CA 2.470 64.942 62.300 0.288 0.000 1.036 213 V CB -0.973 30.963 31.823 0.188 0.000 0.654 213 V HN 0.793 nan 8.190 nan 0.000 0.451 214 K N -0.223 120.240 120.400 0.106 0.000 2.057 214 K HA -0.236 4.082 4.320 -0.004 0.000 0.207 214 K C 2.153 178.709 176.600 -0.074 0.000 1.049 214 K CA 2.158 58.422 56.287 -0.038 0.000 0.931 214 K CB -0.615 31.785 32.500 -0.167 0.000 0.714 214 K HN 0.469 nan 8.250 nan 0.000 0.440 215 Y N -0.239 120.093 120.300 0.054 0.000 2.145 215 Y HA -0.249 4.299 4.550 -0.003 0.000 0.286 215 Y C 2.532 178.398 175.900 -0.058 0.000 1.145 215 Y CA 1.631 59.731 58.100 -0.000 0.000 1.148 215 Y CB -0.470 38.004 38.460 0.023 0.000 0.981 215 Y HN 0.158 nan 8.280 nan 0.000 0.507 216 Y N 0.274 120.537 120.300 -0.062 0.000 2.181 216 Y HA -0.280 4.267 4.550 -0.005 0.000 0.288 216 Y C 2.393 178.251 175.900 -0.070 0.000 1.146 216 Y CA 1.191 59.178 58.100 -0.189 0.000 1.164 216 Y CB -0.570 37.651 38.460 -0.398 0.000 0.982 216 Y HN 0.063 nan 8.280 nan 0.000 0.515 217 A N 0.053 122.899 122.820 0.044 0.000 1.933 217 A HA -0.220 4.097 4.320 -0.004 0.000 0.218 217 A C 2.233 179.757 177.584 -0.099 0.000 1.175 217 A CA 1.763 53.783 52.037 -0.028 0.000 0.628 217 A CB -0.872 18.150 19.000 0.035 0.000 0.814 217 A HN 0.647 nan 8.150 nan 0.000 0.444 218 E N -0.089 120.065 120.200 -0.077 0.000 2.077 218 E HA -0.156 4.191 4.350 -0.004 0.000 0.193 218 E C 2.149 178.691 176.600 -0.097 0.000 0.989 218 E CA 1.041 57.397 56.400 -0.074 0.000 0.800 218 E CB -0.237 29.437 29.700 -0.044 0.000 0.746 218 E HN 0.546 nan 8.360 nan 0.000 0.452 219 A N 0.858 123.597 122.820 -0.135 0.000 1.933 219 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 219 A C 2.088 179.544 177.584 -0.213 0.000 1.175 219 A CA 1.270 53.204 52.037 -0.172 0.000 0.628 219 A CB -0.328 18.542 19.000 -0.217 0.000 0.814 219 A HN 0.251 nan 8.150 nan 0.000 0.444 220 Q N -0.482 119.143 119.800 -0.292 0.000 2.230 220 Q HA -0.028 4.310 4.340 -0.004 0.000 0.202 220 Q C 1.444 177.363 176.000 -0.135 0.000 0.963 220 Q CA 0.600 56.261 55.803 -0.238 0.000 0.866 220 Q CB -0.240 28.328 28.738 -0.283 0.000 0.931 220 Q HN 0.740 nan 8.270 nan 0.000 0.452 221 R N 0.000 120.431 120.500 -0.115 0.000 2.786 221 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 221 R CA 0.000 56.053 56.100 -0.079 0.000 0.921 221 R CB 0.000 30.259 30.300 -0.069 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535